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BioLiP Library

PDB CCD ID: ETG
Number of entries in BioLiP: 1
Chemical formula: C29 H41 N3 O5 S
InChI: InChI=1S/C29H41N3O5S/c1-32(2)26-7-3-6-25-24(26)5-4-8-27(25)38(34,35)31-10-12-37-14-13-36-11-9-30-28(33)29-18-21-15-22(19-29)17-23(16-21)20-29/h3-8,21-23,31H,9-20H2,1-2H3,(H,30,33)/t21-,22+,23-,29-
InChIKey: BPWBIQJYXZSEKW-SJNZTUBNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOCCOCCNC(=O)C34CC5CC(C3)CC(C5)C4
ACDLabs 12.01O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCOCCOCCNC(=O)C35CC4CC(CC(C3)C4)C5
Name:(3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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